Hi, Depends when you see them. From mdrun, you're generally blowing up (see user guide and FAQ list). From tools, maybe your input data is somehow bad (or bad in part, so try different parts), or you ran into a silent size limitation in the code (see if a smaller data set works and if so file a bug). Always visualize trajectories to check for sanity before you do any numerical analysis. Countless millions of simulation hours have been wasted by people too lazy for that!
Mark On Mon., 9 Mar. 2020, 20:32 Travis Meyer, <travis.me...@rutgers.edu> wrote: > Hello all, > > I am a very new user to GROMACS and MD simulations in general. While going > through some tutorials and other test simulations I've been getting some > floating point exception errors. I recognize that there are a vast number > of problems that could be causing this - I am not looking for any solutions > to a specific problem, but am mostly wondering if there is a good procedure > for troubleshooting these errors. Are there a couple of most-likely > culprits which I should check first? > > Thanks in advance! > Travis > > > Travis Meyer, Ph.D. > INSPIRE Postdoctoral Fellow > Gormley Lab, Rutgers University > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.